Electronic Density Of States Research Articles

DUV Double‐Resonant Raman Spectra and Interference Effect in Graphene: First‐Principles Calculations

ABSTRACTWe calculate double‐resonance Raman (DRR) spectra of monolayer graphene by first‐principles density functional calculation, for wide laser excitation energies from the near‐infrared (1.58 eV) to the deep‐ultraviolet (DUV, 5.41 eV) region. When laser excitation energy, , goes into the DUV region, Raman peak wavenumber for G band switches from red‐shift to blue‐shift and for 2D band switches from red‐shift to constant, in contrast to the continuous blue‐shift of G band. Raman intensity of the three bands generally decreases with increasing , except for around 4.08 eV where Raman intensity diverges due to van Hove singularity of electron density of states. The combined two‐phonon modes change with for both G and G bands (e.g., from 2LO to 2TO and back to 2LO for G and from LA + LO/TO to TA + LO/TO for G) but remain 2LO for 2D band. Further, the dominant DRR scattering process of G band changes from the electron‐hole ( or ) scattering processes to the scattering processes as goes into the DUV region, since the Dirac energy bands become asymmetric between and band that suppresses the process and the Raman intensity. Another factor to suppress the Raman intensity is the quantum interference effect between four scattering processes () which changes from constructive to destructive interference and finally to no interference with increasing . We calculate ‐dependent Raman tensor of the three bands and polarized Raman spectra, which further support the interference effect. The calculated results are directly compared and consistent with the experimental results.

Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y2NS2 MXene in acidic media.

The production of hydrogen (H2) fuel through electrocatalysis is emerging as a sustainable alternative to conventional and environmentally harmful energy sources. However, the discovery of cost-effective and efficient materials for this purpose remains a significant challenge. In this study, we explore the potential of the transition-metal-substituted Y2NS2 MXene as a promising candidate for hydrogen production through the hydrogen evolution reaction (HER). Using density functional theory (DFT) calculations, we first analyzed the Pourbaix diagram, and dissolution potential which showed the stability and resistance to corrosion of the sulfur termination. Later, we address the kinetic limitations of HER on bare Y2NS2 by introducing single-atom substitutions of Y atoms with 3d transition metals. Nine distinct structures were evaluated, revealing that Fe-substituted Y2NS2 exhibits the highest HER activity under acidic conditions, as indicated by volcano plot analyses. Further investigation of the bonding characteristics and electronic density of states highlights the crucial role of Fe d-orbitals and the weak interactions at the sulfur-terminated surface in enhancing the HER efficiency. These findings provide insights into the design of advanced, cost-effective materials for HER catalysis, paving the way for their application as efficient electrochemical catalysts across a wide pH range.

Topological Bardeen–Cooper–Schrieffer theory of superconducting quantum rings

Quantum rings have emerged as a playground for quantum mechanics and topological physics, with promising technological applications. Experimentally realizable quantum rings, albeit at the scale of a few nanometers, are 3D nanostructures. Surprisingly, no theories exist for the topology of the Fermi sea of quantum rings, and a microscopic theory of superconductivity in nanorings is also missing. In this paper, we remedy this situation by developing a mathematical model for the topology of the Fermi sea and Fermi surface, which features non-trivial hole pockets of electronic states forbidden by quantum confinement, as a function of the geometric parameters of the nanoring. The exactly solvable mathematical model features two topological transitions in the Fermi surface upon shrinking the nanoring size either, first, vertically (along its axis of revolution) and, then, in the plane orthogonal to it, or the other way round. These two topological transitions are reflected in a kink and in a characteristic discontinuity, respectively, in the electronic density of states (DOS) of the quantum ring, which is also computed. Also, closed-form expressions for the Fermi energy as a function of the geometric parameters of the ring are provided. These, along with the DOS, are then used to derive BCS equations for the superconducting critical temperature of nanorings as a function of the geometric parameters of the ring. The Tc varies non-monotonically with the dominant confinement size and exhibits a prominent maximum, whereas it is a monotonically increasing function of the other, non-dominant, length scale. For the special case of a perfect square toroid (where the two length scales coincide), the Tc increases monotonically with increasing the confinement size, and in this case, there is just one topological transition.Graphic

Construction of Ag2Mo2O7-loaded graphdiyne S-scheme heterojunction for photocatalytically coupled peroxydisulfate-activated degradation of 2,4-dichlorophenol

The graphdiyne (GDY) used in this study was prepared by mechanochemical method, and it was loaded in situ on Ag2Mo2O7 by hydrothermal method to synthesize GDY/Ag2Mo2O7 (G/AMO), which was used for photocatalytic coupling of peroxydisulfate (PDS) activation and degradation of 2,4-dichlorophenol (2,4-DCP). When 20 mg G/AMO-2.5 was added and the concentration of PDS was 1.0 g/L, 98 % 10 mg/L 2,4-DCP could be degraded within 60 min, and the rate constant was 0.0144 min−1. The influence factor experiments showed that HCO3–, CO32– and H2PO4- favored the degradation of 2,4-DCP and that G/AMO-2.5 had good cyclic stability. According to the capture experiments as well as the ESR test results, the role of degradation actives: ·OH > h+ > SO4·-, the addition of PDS produces SO4·- under photoexcitation, which synergizes with the original ·OH and h+ in the system to further degrade 2,4-DCP. The electronic structure, theoretical bandgap and density of states of the material were calculated by density-functional theory (DFT), and the degradation mechanism was hypothesized in combination with the experimentally obtained bandgap structures: the loading of Ag2Mo2O7 on GDY formed an internal electric field, constructed an S-scheme heterojunction, and inhibited the complexation of the photogenerated charges, which improved the performance of the activated PDS in the degradation of 2,4-DCP. In this paper, a method is provided for the construction of S-scheme heterojunction photocatalysts to activate PDS to degrade pollutants.

Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study

Abstract Structural, mechanical, electronic, optical and magnetic properties of the cubic RhNbZ (Z = Li, Si, As) half-Heusler compounds is reported using density functional theory (DFT) as implemented in quantum espresso simulation package. Structurally, the compounds are most stable when they are in type I atomic arrangement. Studies of mechanical properties indicate that all the three compounds are ductile in nature and mechanically stable. Calculations of electronic band structure and density of states (DOS) affirm that RhNbSi is a semi-conductor with an indirect band gap of 0.662 eV and 1.0095 eV from generalized gradient approximation (GGA) and GGA+U approaches respectively, where U is Hubbard parameter, RhNbLi has metallic property under both GGA and GGA+U approaches whereas RhNbAs has metallic nature under GGA prediction but it has half-metallic property under GGA+U approach, a property which is essential for spintronic applications. Optical parameters such as dielectric function, reflectivity, refractive index, extinction coefficient, absorption coefficient, optical conductivity and electron energy loss were estimated in the photon energy range of 0–40 eV. Results from these properties calculations reveal that both absorption coefficient and optical conductivity have maximum values whereas electron energy loss has minimum value in the lower energy ranges which show that the materials under our study can be considered as potential candidates for optoelectronic applications. From magnetic property calculations, RhNbSi is predicted to be nonmagnetic material but RhNbLi and RhNbAs have magnetic nature.

Skyrmions and Fluctuations of Spin Spirals in Strongly Correlated Fe1–хCoхSi with Noncentrosymmetric Cubic Structure

Strongly correlated Fe1–хCoxSi solid solutions with broken B20-type cubic structure are studied. Within the framework of the spin-fluctuation theory and in the model of the density of electronic states, arising from first-principles calculations within the framework of the generalized gradient approximation taking into account strong Coulomb correlations (GGA+U) temperature transitions are considered in strongly correlated Fe1–хCoxSi alloys (for example, x = 0.2, 0.3) with the Dzyaloshinskii–Moriya (DM) interaction. It is shown that in the compositions under consideration, a first-order magnetic phase transition, which is prolonged in temperature, occurs, during which the sign of the intermode coupling parameter in the Ginzburg–Landau functional changes. It is found that such a transition results in the formation of skyrmion A-phases in limited ranges of temperatures and external magnetic fields, beyond which the experimentally observed fluctuations of spin spirals are realized. The constructed (h–Т)-diagrams (which indicate the range of long-range order, fluctuation and skyrmion phases) of Fe1–хCoxSi at x = 0.2 and 0.3 are consistent with the experiment.

Nonthermal solid-solid phase transition in ferromagnetic iron

We posit the existence of a nonthermal phase transition in iron, driven by a loss of ferromagnetic ordering on ultrafast timescales with increasing electron temperature. The transition corresponds to a solid-solid bcc to fcc phase transformation and takes place at an electron temperature of 0.62 eV while the ion lattice remains near room temperature. The bcc structure initially undergoes phonon softening during the magnetic transformation, followed by a solid-solid phase transition to the fcc structure, and a subsequent hardening of phonon modes. We present a detailed physical picture of the process, supported by finite-temperature density functional theory simulations of the phonon dispersion curves, electronic density of states, and thermodynamic free energy. Published by the American Physical Society 2024

Theoretical Study on the Adsorption of Hexavalent Chromium by Metal-Modified and Nitrogen-Doped Carbon Materials.

Cr(VI) can cause great harm to human beings and the environment and often exists in the form of HCrO4̅ in aqueous environments. The adsorption characteristics of HCrO4̅ on nitrogen-doped and iron-nickel-modified carbon substrates were systematically investigated using first principles. The properties of electron transfer and orbital hybridization of the substrates and HCrO4̅ during the adsorption process were analyzed by electron deformation density and density of states. The electrons were donated by the metal atoms and gained by the oxygen atoms involved in the adsorption of HCrO4-. The binding energies of the substrates and metal atoms were larger than the cohesive energies of the metal atoms, indicating excellent structural stability. Both mono- and bimetallic modifications of the carbon materials by Fe/Ni were favorable for the adsorption of HCrO4-. The increased number of doped nitrogen atoms could promote the adsorption. Among them, (Fe,Ni)/N-C possesses the optimal adsorption of HCrO4-, with an adsorption energy of -4.64 eV. This is mainly attributed to the fact that the Fe-Ni bimetallic atoms simultaneously participate in the electron transfer and orbital hybridization, providing a new perspective for the adsorption of Cr(VI) on bimetallic-modified substrates.

The Synthesis and Characterization of CdS Nanostructures Using a SiO2/Si Ion-Track Template

In the present work, we present the process of preparing CdS nanostructures based on templating synthesis using chemical deposition (CD) on a SiO2/Si substrate. A 0.7 μm thick silicon dioxide film was thermally prepared on the surface of an n-type conduction Si wafer, followed by the creation of latent ion tracks on the film by irradiating them with swift heavy Xe ions with an energy of 231 MeV and a fluence of 108 cm−2. As a result of etching in hydrofluoric acid solution (4%), pores in the form of truncated cones with different diameters were formed. The filling of the nanopores with cadmium sulfide was carried out via templated synthesis using CD methods on a SiO2 nanopores/Si substrate for 20–40 min. After CdS synthesis, the surfaces of nanoporous SiO2 nanopores/Si were examined using a scanning electron microscope to determine the pore sizes and the degree of pore filling. The crystal structure of the filled silica nanopores was investigated using X-ray diffraction, which showed CdS nanocrystals with an orthorhombic structure with symmetry group 59 Pmmn observed at 2θ angles of 61. 48° and 69.25°. Photoluminescence spectra were recorded at room temperature in the spectral range of 300–800 nm at an excitation wavelength of 240 nm, where emission bands centered around 2.53 eV, 2.45 eV, and 2.37 eV were detected. The study of the CVCs showed that, with increasing forward bias voltage, there was a significant increase in the forward current in the samples with a high degree of occupancy of CdS nanoparticles, which showed the one-way electronic conductivity of CdS/SiO2/Si nanostructures. For the first time, CdS nanostructures with orthorhombic crystal structure were obtained using track templating synthesis, and the density of electronic states was modeled using quantum–chemical calculations. Comparative analysis of experimental and calculated data of nanostructure parameters showed good agreement and are confirmed by the results of other authors.

Unveiling van Hove Singularity-Boosted Photothermoelectric Response for Wearable Human-Radiation Detection.

Van Hove singularity (vHs), the singularity point of density of states (DOS) in crystalline solids, is a research hotspot in emerging phenomena such as light-matter interaction, superconducting, and quantum anomalous Hall effect. Although the significance of vHs in photothermoelectric (PTE) effect has been recognized, its integral role in electron excitation and thermoelectric effect is still unclear, particularly in the mid-infrared band that suffers from Pauli blockade in semimetals. Here, we unveil the Fermi-level-modulated PTE behavior in the vicinity of vHs in carbon nanotubes, employing ionic-liquid gating. The concurrent enhancement of optical absorption and thermoelectric effect effectively improves the overall photoresponse by tens of folds at the vHs point. Generally applicable to strongly correlated systems such as metallic 1D nanomaterials and 2D Moiré systems, a quantitative correlation between PTE photodetectivity and electronic DOS is derived in the vicinity of the vHs point. Finally, chemically doped PTE mid-infrared detectors with graded doping levels are demonstrated to exhibit human-radiation sensitivity, high flexibility, and high transparency, paving the way for wearable sensor networks in healthcare systems and the Internet of Things.

Study on Physical Properties of Silicene Nanoribbons Doped As

The paper presents research findings on the structure of armchair silicene nanoribbons doped with arsenic (As) by using density functional theory and the quantum simulation program VASP. The identified electrical and magnetic properties include the electronic band structure, electronic density of states, charge density distribution, spin density distribution, and wave function characteristics. The results indicate that the ASiAsNR structure exhibits metallic properties. Near the Fermi level, contributions from both Si and As are predominant, with Si contributing more near the Fermi level and As contributing more below it. There is a notable electronic density of states around the Fermi level. The findings also show that the σ bonds formed by Si-3s, Si-3px, Si-3py, As-4s, As-4px, and As-4py orbitals are relatively stronger than the π bonds formed by Si-3pz and As-4pz orbitals. Additionally, a distinct correlation is observed between spin-up and spin-down states around the As atoms.

Entropy-Boosting Intrinsic Elemental Disorder for Advanced Thermoelectric Performance in MoSSe.

Entropy design, facilitated by disorder, emerges as a crucial strategy for the performance enhancement of thermoelectric materials. The characteristic average multielement composition of Janus MoSSe offers an opportunity to introduce intrinsic elemental disorder by altering the positions of different atoms, thereby boosting entropy. Here, we explored the thermoelectric performance of the initial MoSSe and various constructed disordered structures through first-principles calculations. The results demonstrated that the intrinsic elemental disorder enables simultaneous optimization of power factor and reduction of thermal conductivity, with the optimal disordered structure achieving a ZT of 2.89 at 700 K, approximately 10 times greater than the initial structure. Atomic disorder directly induces charge disorder, decreasing the polarity and enhancing the charge density of the valence band maximum (VBM) to optimize conductivity. This leads to local atomic energy level resonances, which significantly increase the electronic density of states, enhancing the Seebeck coefficient. Moreover, the disorder considerably intensifies phonon scattering through the compression of phonon bandgap and the increased number of peaks for phonon density of states. The lowest thermal conductivity of the disordered structures reaches 1.02 W·m-1·K-1 at 700 K. Comprehensive analyses were carried out through the examination of phonon lifetime, phonon group velocity, and specific heat. Finally, we quantified structural disorder utilizing entropy and derived thermoelectric performance optimization based on the intrinsic elemental disorder of the Janus materials. Our results demonstrate how control over intrinsic elemental disorder offers an effective avenue for tuning the performance of thermoelectric materials.

Exploring the physical characteristics of chalcogenide SrZrS3 perovskite: Insights for photovoltaic use

AbstractIn this study, first-principle-based Density functional Theory (DFT) have been utilized to investigate the electronic, optical, mechanical and thermal properties of SrZrS3 for the solar cell application. Semiconducting nature of SrZrS3 was found via the investigation of electronic band structure and density of state (DOS). Electronic band structures reveal direct bandgap semiconductor properties with values 0.57 eV in Perdew-Burke-Ernzerhof functional (PBE) method, and 1.28 eV is in hybrid Functional (HSE06) method for SrZrS3, suggesting specific applications in photovoltaic (PV) cell. Significant constant such as absorption, reflectivity, refractivity, and loss function were also calculated to evaluate the optical properties of SrZrS3. The optical properties highlight the potential of SrZrS3 material for optoelectronic and photovoltaic applications. The Born stability criteria confirmed the mechanical stability of this compound. Furthermore, its minimum thermal conductivity (Kmin = 0.66 Wm−1 K−1) is adequate for maintaining performance without excessive heat buildup, making it suitable for high-efficiency solar cells. Graphical Abstract

Exploring the radiation stability and electronic properties of bcc Zr1−xNbx (0 ≤ x ≤ 1) alloy from first-principles

First-principles studies on the radiation stability of Zr and Zr-based alloys are very popular in nuclear material development research. The present work is performed by utilizing the density functional theory for investigating the radiation stability and electronic properties of Zr1-xNbx alloys (0 ≤ x ≤ 1). The simulation study is performed with a structural phase in which Zr and Nb remain distributed in solid solution ratio with bcc structure which resembles the phase as obtained at high temperature. The calculation of formation enthalpy for various structures exhibits that the solid solution is thermodynamically most stable with the 50% Nb concentration. The defect formation energy of the structures possessing defects via Zr or Nb vacancy in the structures is also found to be positive maximum, which suggests that the creation of defect is tougher in the Zr1-xNbx alloy for x = 0.5. Additionally, the observation of electronic properties in terms of electronic density of state reveals that introducing vacancy affected the electronic properties of the perfect structures. Notably, Zr0.5 Nb0.5 shows unique electronic behavior compared to other compositions of Zr-Nb alloy, making it the most stable composition in a harsh radiation environment.

First-principles pressure-dependent investigation of the physical and superconducting properties of ThCr2Si2-type superconductors SrPd2X2 (X = P, As).

The physical and superconducting characteristics of SrPd2P2 and SrPd2As2 compounds with applied pressure were calculated using density functional theory. The pressure effect on the structural properties of these compounds was investigated. The results show that both lattice constants and volume decrease almost linearly with increasing pressure. The elastic constants (C ij) for both compounds increase with increasing pressure and satisfy Born criteria for mechanical stability. The elastic parameters indicate the ductile behaviour and anisotropic nature of these compounds under applied pressure. The Debye temperature (ϴ D) and melting temperature (T m) increase with increasing pressure. The electronic band structure calculation of both compounds exhibits metallic characteristics at different pressures. The density of electronic states at the Fermi level, N(E F), consistently decreases as pressure increases, which is also reflected in the repulsive Coulomb pseudopotential (µ*), and the electron-phonon coupling constant (λ). These optical features suggest that both compounds are suitable for optoelectronic device applications. Furthermore, the superconducting transition temperature, T c, for both compounds is predicted to vary with applied pressure due to changes in ϴ D , N(E F), µ* and λ.

Efficient spectrally-resolved electron transport for thermal property prediction

Predicting thermal conductivity from the transport of electrons is a complex challenge which must be addressed for the design and production of nano- and microscale devices. In this work, we describe our progress in simulating thermal electron transport in silicon for the purposes of thermal conductivity prediction. We describe a new approach to solve the Boltzmann transport equation for electrons, using the self-adjoint angular flux formulation coupled with a novel approach in computing electron temperature and Fermi energy which does not require the combination of linear “inner” and nonlinear “outer” iterations. The electron Boltzmann transport equation is discretized in space by the continuous finite element method, and in angle by discrete ordinates, using the Multiphysics Object Oriented Simulation Environment, implemented in the radiation transport code Griffin. We rely on density functional theory calculations to provide material properties such as electron density of states, energy, wavevector, mean free path, and more. Our method couples the discrete electron groups through temperature and Fermi energy, to simulate thermal electron transport (in the absence of electric fields) for the prediction of thermal conductivity, thermal and electrical flux, and heat capacity. We show effective thermal conductivity and temperature results for different sized 2D slabs of Si at 300 K, which agree with other studies in the literature. Additionally, we report Fermi energy and efficiency of this method using the generalized minimal residual method.

Efficiently Designed Three-Dimensional Architecture of CoMn2O4 Decorated V2CTx MXene for Asymmetric Supercapacitors.

The structure, morphology, stoichiometry, and chemical characterization of the V2CTx MXene, CoMn2O4, and V2C@CoMn2O4 nanocomposite, prepared by using a soft template method, have been studied. The electron microscopy studies reveal that the V2C@CoMn2O4 composite incorporates mesoporous spheres of CoMn2O4 within the 2D layered structure of MXene. The specific capacitance of the composite electrode is ∼570 F g-1 at 1 A g-1, which is significantly higher than that of the sum of the individual components. It also exhibits great rate capability and a Coulombic efficiency of ∼96.5% over 10000 cycles. An asymmetric supercapacitor prototype created with V2C@CoMn2O4//activated carbon outperformed other reported ASCs in terms of achieving a high energy density of 62 Wh kg-1 at a power density of 440 W kg-1. The improved response of V2C@CoMn2O4 and ASC is attributed to the enhanced active area available for charge transfer and the synergistic interaction between CoMn2O4 spherical particles and nanolayered MXene. Supporting density functional theory (DFT) calculations are performed to understand the impact of composite heterojunction formation on its detailed electronic structure. Our atomistic simulations reveal that by incorporating CoMn2O4 in V2C, the density of electronic states at the Fermi level increases, boosting the charge transfer characteristics. These modifications in turn enhance the charge storage capabilities of heterojunction. Finally, the merits of the V2C@CoMn2O4 composite electrode are discussed by comparing it with those of other existing high-performance MXene-based composite electrodes.

First-Principles Investigation of the Optical Transition Energies of Cr3+ Impurity Ion

First-principles Investigation of the Optical Transition Energies of Cr3+ Impurity Ion Cr3+ - transition metal ion impurity in crystals have been extensively studied for numerous technological application such as in medical diagnostics, food analysis, horticultural lighting, night vision, etc. [1]. Together with experimental studies, theoretical investigation is also a prerequisite for gaining a better insight into their optical properties and interpreting the available experimental information to develop an efficient Cr3+-doped phosphors, and thereby improving their potential for application.In this talk, we will discuss about the evaluation of the optical transition energies of Cr3+ impurity ionin garnets systems using first-principles calculations in the framework a DFT by employing different kinds of the exchange-correlation functionals in order to test their ability to reproduce geometrical and electronic structures. We found that absolute values of the calculated optical transitions are not correct by analyzing electronic density of states (DOS) diagram approach, which overestimates the optical transition energies even with wrongly estimated trend. Furthermore, we presented the excited-state calculation with appropriately constraining the electron occupation for obtaining the equilibrium geometric structures of the ground and excited states. The opportunity excited state calculation method within DFT that can bring accurate information on structural properties of the ground state and the excited states, consequently, optical transitions for Cr3+ impurity will be pointed out.Reference T. Basore, W.G. Xiao, X.F. Liu, J.H. Wu, J.R. Qiu. Broadband near-infrared garnet phosphors with near-unity internal quantum efficiency, Adv. Opt. Mater. 8 (2020) 2000296.

A first-principles investigation of the structural, optoelectronic, elastic and thermal properties of the p-type half-metallic ferromagnetic perovskites BaFeX3(X = Cl, Br, I)

Abstract The half-metallic nature of the metal halide perovskites BaFeX 3 (X = Cl, Br,I) and their physical properties were studied using Spin-polarised Density Functional Theory calculations. For each structure, ferromagnetic, antiferromagnetic and non-magnetic calculation were performed and the ferromagnetic phase was found to have the lowest energy. The calculated band structures in addition to the electronic density of states confirmed half-metallicity, where the perovskites showed semiconducting nature in the spin up channel and metallic in spin-down channel. The optical properties are calculated and strong absorption in the UV range was seen and the mechanical properties demonstrated mechanical stability with ductile behaviour for all perovskites. The specific heats (at constant volume) of all of the studied perovskites levelled off to about 245 JK−1 mol−1 at high temperatures. The Seebeck coefficient was also calculated as a function of temperature and found to be positive for all the structures which confirm them to be p-type materials. These perovskites are therefore suited for thin film fabrication and bulk single crystals for applications such as UV photodetectors and energy harvesting, in addition to spintronics applications.

Critical factors influencing electron and phonon thermal conductivity in metallic materials using first-principles calculations

Understanding the thermal transport of various metals is crucial for many energy-transfer applications. However, due to the complex transport mechanisms varying among different metals, current research on metallic thermal transport has been focusing on case studies of specific types of metallic materials. A general understanding of the transport mechanisms across a broad spectrum of metallic materials is still lacking. In this work, we perform first-principles calculations to determine the thermal conductivity of 40 representative metallic materials, within a range of 8-456 W mK-1. Our predicted values of electrical and thermal conductivity are in good agreement with available experimental results. Based on the data of separated electron and phonon thermal conductivity, we employ a statistical approach to examine nine factors derived from previous understandings and identify the critical factors determining these properties. For electrons, although a high electron density of states around the Fermi level implies more conductive electrons, we find it counterintuitively correlates with low electron thermal conductivity. This is attributed to the enlarged electron-phonon scattering channels induced by substantial electrons around the Fermi level. Regarding phonons, we demonstrate that among all the studied factors, Debye temperature plays the most significant role in determining the phonon thermal conductivity, despite the phonon-electron scattering being non-negligible in some transition metals. Correlation analysis suggests that Debye temperature has the highest positive correlation coefficient with phonon thermal conductivity, as it corresponds to a large phonon group velocity. Additionally, Young's modulus is found to be closely correlated with high phonon thermal conductivity and contribution. Our findings of simple factors that closely correlate with the electron and phonon thermal conductivity provide a general understanding of various metallic materials. They may facilitate the discovery of novel materials with extremely high or low thermal conductivity, or be used as descriptors in machine learning to accurately predict the thermal conductivity of metals in the future.